3-amino-2-methylbenzoic acid;tert-butyl (2S)-2-[6-[2-[[2-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid

C62H79N9O14 — CID 159016726

IUPAC3-amino-2-methylbenzoic acid;tert-butyl (2S)-2-[6-[2-[[2-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid
SMILESCc1c(N)cccc1C(=O)O.Cc1c(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cccc1C(=O)NCC(=O)c1ccc2nc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]c2c1.Cc1c(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cccc1C(=O)O
InChIInChI=1S/C36H46N6O7.C18H24N2O5.C8H9NO2/c1-21-23(11-8-12-24(21)40-32(45)28-14-10-18-42(28)34(47)49-36(5,6)7)31(44)37-20-29(43)22-15-16-25-26(19-22)39-30(38-25)27-13-9-17-41(27)33(46)48-35(2,3)4;1-11-12(16(22)23)7-5-8-13(11)19-15(21)14-9-6-10-20(14)17(24)25-18(2,3)4;1-5-6(8(10)11)3-2-4-7(5)9/h8,11-12,15-16,19,27-28H,9-10,13-14,17-18,20H2,1-7H3,(H,37,44)(H,38,39)(H,40,45);5,7-8,14H,6,9-10H2,1-4H3,(H,19,21)(H,22,23);2-4H,9H2,1H3,(H,10,11)/t27-,28-;14-;/m00./s1
InChIKeyJTEKKJPCHURTOM-TYJYYNNESA-N
MW1174.36 g/mol
LogP10.20
Rot. Bonds11

About 3-amino-2-methylbenzoic acid;tert-butyl (2S)-2-[6-[2-[[2-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid

3-amino-2-methylbenzoic acid;tert-butyl (2S)-2-[6-[2-[[2-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid (PubChem CID 159016726) has the molecular formula C62H79N9O14 and a molecular weight of 1174.36 g/mol. Its IUPAC name is 3-amino-2-methylbenzoic acid;tert-butyl (2S)-2-[6-[2-[[2-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-amino-2-methylbenzoic acid;tert-butyl (2S)-2-[6-[2-[[2-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid
PubChem CID159016726
Molecular FormulaC62H79N9O14
Molecular Weight1174.36 g/mol
Exact Mass1173.57
IUPAC Name3-amino-2-methylbenzoic acid;tert-butyl (2S)-2-[6-[2-[[2-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid
SMILESCc1c(N)cccc1C(=O)O.Cc1c(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cccc1C(=O)NCC(=O)c1ccc2nc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]c2c1.Cc1c(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cccc1C(=O)O
InChIInChI=1S/C36H46N6O7.C18H24N2O5.C8H9NO2/c1-21-23(11-8-12-24(21)40-32(45)28-14-10-18-42(28)34(47)49-36(5,6)7)31(44)37-20-29(43)22-15-16-25-26(19-22)39-30(38-25)27-13-9-17-41(27)33(46)48-35(2,3)4;1-11-12(16(22)23)7-5-8-13(11)19-15(21)14-9-6-10-20(14)17(24)25-18(2,3)4;1-5-6(8(10)11)3-2-4-7(5)9/h8,11-12,15-16,19,27-28H,9-10,13-14,17-18,20H2,1-7H3,(H,37,44)(H,38,39)(H,40,45);5,7-8,14H,6,9-10H2,1-4H3,(H,19,21)(H,22,23);2-4H,9H2,1H3,(H,10,11)/t27-,28-;14-;/m00./s1
InChIKeyJTEKKJPCHURTOM-TYJYYNNESA-N
XLogP10.20
TPSA322.29 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001174.36
LogP ≤ 510.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-amino-2-methylbenzoic acid;tert-butyl (2S)-2-[6-[2-[[2-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-(methoxymethyl)-1H-benzimidazol-5-yl]phenyl]-4-(methoxymethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 134143095
4''-((6-(1-phenylpropylcarbamoyl)-2-propyl-1H-benzo[d]imidazol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46232959
4-[4-[(2S)-3-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]benzoic acid
CID 52947570
2-[4-[[6-(Benzylcarbamoyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 57380213
2-[4-[[4-Methyl-6-(2-phenylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 73346386
2-[4-[[4-Methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 73350990
2-[4-[[5-(1-Phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 76310606
2-[4-[[2-ethoxy-4-methyl-6-[[(2S)-2-phenylpropyl]carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 127034920
2-[4-[[2-ethoxy-4-methyl-6-[[(2R)-2-phenylpropyl]carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 127034921
2-[4-[[4-methyl-6-[[(2S)-2-phenylpropyl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 127035715
2-[4-[[4-methyl-6-[[(2R)-2-phenylpropyl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 127035716
2-[4-[[4-methyl-6-[[(1S)-1-phenylethyl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 127036102

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methylbenzoic acid;tert-butyl (2S)-2-[6-[2-[[2-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid?
The IUPAC name of 3-amino-2-methylbenzoic acid;tert-butyl (2S)-2-[6-[2-[[2-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid (CID 159016726) is 3-amino-2-methylbenzoic acid;tert-butyl (2S)-2-[6-[2-[[2-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-amino-2-methylbenzoic acid;tert-butyl (2S)-2-[6-[2-[[2-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-amino-2-methylbenzoic acid;tert-butyl (2S)-2-[6-[2-[[2-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid is Cc1c(N)cccc1C(=O)O.Cc1c(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cccc1C(=O)NCC(=O)c1ccc2nc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]c2c1.Cc1c(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cccc1C(=O)O.
What is the InChIKey of 3-amino-2-methylbenzoic acid;tert-butyl (2S)-2-[6-[2-[[2-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid?
The InChIKey is JTEKKJPCHURTOM-TYJYYNNESA-N. The full InChI is InChI=1S/C36H46N6O7.C18H24N2O5.C8H9NO2/c1-21-23(11-8-12-24(21)40-32(45)28-14-10-18-42(28)34(47)49-36(5,6)7)31(44)37-20-29(43)22-15-16-25-26(19-22)39-30(38-25)27-13-9-17-41(27)33(46)48-35(2,3)4;1-11-12(16(22)23)7-5-8-13(11)19-15(21)14-9-6-10-20(14)17(24)25-18(2,3)4;1-5-6(8(10)11)3-2-4-7(5)9/h8,11-12,15-16,19,27-28H,9-10,13-14,17-18,20H2,1-7H3,(H,37,44)(H,38,39)(H,40,45);5,7-8,14H,6,9-10H2,1-4H3,(H,19,21)(H,22,23);2-4H,9H2,1H3,(H,10,11)/t27-,28-;14-;/m00./s1.
What are the key properties of 3-amino-2-methylbenzoic acid;tert-butyl (2S)-2-[6-[2-[[2-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid?
3-amino-2-methylbenzoic acid;tert-butyl (2S)-2-[6-[2-[[2-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid has a molecular weight of 1174.36 g/mol, XLogP of 10.20, 11 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methylbenzoic acid;tert-butyl (2S)-2-[6-[2-[[2-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 159016726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).